1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone

C17H26N2O2S — CID 90568147

IUPAC1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCCSCC2CN(C)C)c1
InChIInChI=1S/C17H26N2O2S/c1-14-6-4-7-16(10-14)21-12-17(20)19-8-5-9-22-13-15(19)11-18(2)3/h4,6-7,10,15H,5,8-9,11-13H2,1-3H3
InChIKeyVHBYEISTWHZMTL-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.27
Rot. Bonds5

About 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone

1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone (PubChem CID 90568147) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone
PubChem CID90568147
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCCSCC2CN(C)C)c1
InChIInChI=1S/C17H26N2O2S/c1-14-6-4-7-16(10-14)21-12-17(20)19-8-5-9-22-13-15(19)11-18(2)3/h4,6-7,10,15H,5,8-9,11-13H2,1-3H3
InChIKeyVHBYEISTWHZMTL-UHFFFAOYSA-N
XLogP2.27
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methylphenoxy)-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568848
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 66053732
2-(3-aminophenoxy)-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone
CID 62886053
2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568472
1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-methoxyphenyl)ethanone
CID 90568151
1-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-thiophen-2-ylethanone
CID 97105217
2-(3-methylphenoxy)-1-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone
CID 45143493
3-(benzenesulfonyl)-1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]propan-1-one
CID 90568215
1-[2-(3-methylphenoxy)acetyl]piperidine-2-carboxylic acid
CID 43092194
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(3-fluorophenyl)methanone
CID 90568108
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90568096
1-(2,3-dimethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 120572759

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone?
The IUPAC name of 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone (CID 90568147) is 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone is Cc1cccc(OCC(=O)N2CCCSCC2CN(C)C)c1.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone?
The InChIKey is VHBYEISTWHZMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-14-6-4-7-16(10-14)21-12-17(20)19-8-5-9-22-13-15(19)11-18(2)3/h4,6-7,10,15H,5,8-9,11-13H2,1-3H3.
What are the key properties of 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone?
1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone has a molecular weight of 322.47 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone is sourced from PubChem (CID 90568147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).